Materials Data on Mg3Cd by Materials Project

Abstract

Mg3Cd crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with four equivalent CdMg10Cd2 cuboctahedra, corners with fourteen equivalent MgMg8Cd4 cuboctahedra, edges with four equivalent CdMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.20 Å. There are two shorter (3.11 Å) and two longer (3.14 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg10Cd2 cuboctahedra, edges with twelve MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. There are four shorter (3.13 Å) and two longer (3.20 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.15 Å. Cd is bonded to ten Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with four equivalent MgMg8Cd4 cuboctahedra, corners with fourteen equivalent CdMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Cd2 cuboctahedra, edges with sixteen MgMg8Cd4 cuboctahedra, faces with two equivalent CdMg10Cd2 cuboctahedra, and faces with eighteen MgMg8Cd4 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.